The interlayer coupling modulation of a g-C3N4/WTe2 heterostructure for solar cell applications.

Peng Lin,Rui Xiong,Xiaolin Tan,Baisheng Sa,Qilang Lin,Bo Wu,Nengshen Xu,Xuhui Yang,Cuilian Wen

doi:10.1039/d1ra08397j

Abstract

Constructing van der Waals (vdW) heterostructures has been proved to be an excellent strategy to design or modulate the physical and chemical properties of 2D materials. Here, we investigated the electronic structures and solar cell performances of the g-C3N4/WTe2 heterostructure via first-principles calculations. It is highlighted that the g-C3N4/WTe2 heterostructure presents a type-II band edge alignment with a band gap of 1.24 eV and a corresponding visible light absorption coefficient of ∼106 cm−1 scale. Interestingly, the band gap of the g-C3N4/WTe2 heterostructure could increase to 1.44 eV by enlarging the vdW gap to harvest more visible light energy. It is worth noting that the decreased band alignment difference resulting from tuning the vdW gap, leads to a promotion of the power conversion efficiency up to 17.68%. This work may provide theoretical insights into g-C3N4/WTe2 heterostructure-based next-generation solar cells, as well as a guide for tuning properties of vdW heterostructures.

Highlights

Two-dimensional (2D) materials open a new gate to the material society and provide us with unprecedented insight to understanding and exploring materials.[1,2] Generally speaking, 2D materials could show distinguished physical and chemical properties due to their giant speci c surface areas.[3]
Constructing van der Waals heterostructures with different types of 2D materials stacking in a vertical direction has been proved an accessible approach to tune the properties and performance of 2D materials,[29,30,31,32] which have been proved to be one of the most efficient categories to enhance the performance of transition metal dichalcogenides materials (TMDs) and g-C3N4
The projection-augmented wave (PAW) exchange and correlation effects potential was used in the term of generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE).[41,42,43]

Summary

Introduction

Two-dimensional (2D) materials open a new gate to the material society and provide us with unprecedented insight to understanding and exploring materials.[1,2] Generally speaking, 2D materials could show distinguished physical and chemical properties due to their giant speci c surface areas.[3].

Methods

Results

Conclusion